#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/57/4115784.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4115784
loop_
_publ_author_name
'Hee K. Chae'
'Mohamed Eddaoudi'
'Jaheon Kim'
'Sheila I. Hauck'
'John F. Hartwig'
'Michael O'Keeffe'
'Omar M. Yaghi'
_publ_contact_author_address
;
Department of Chemistry
University of Michigan
930 N. University Ave.
Ann Arbor, MI 48109-1055
;
_publ_contact_author_name        'Professor Omar M. Yaghi'
_publ_section_title
;
 Tertiary Building Units: Synthesis, Structure, and Porosity of a
 Metal-Organic Dendrimer Framework (MODF-1)
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11482
_journal_page_last               11483
_journal_paper_doi               10.1021/ja011692+
_journal_volume                  123
_journal_year                    2001
_chemical_formula_sum            'C78 H117.5 N8.5 O38 Zn4'
_chemical_formula_weight         2043.78
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.3300(9)
_cell_length_b                   23.1692(11)
_cell_length_c                   32.0081(15)
_cell_measurement_reflns_used    7064
_cell_measurement_temperature    158(2)
_cell_measurement_theta_max      23.58
_cell_measurement_theta_min      2.17
_cell_volume                     15076.8(12)
_computing_data_reduction        SAINT
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      158(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Siemens SMART CCD'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0995
_diffrn_reflns_av_sigmaI/netI    0.0846
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            148042
_diffrn_reflns_theta_full        24.75
_diffrn_reflns_theta_max         24.75
_diffrn_reflns_theta_min         1.08
_exptl_absorpt_coefficient_mu    0.685
_exptl_absorpt_correction_T_max  .91447
_exptl_absorpt_correction_T_min  .66131
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            grren
_exptl_crystal_density_diffrn    0.900
_exptl_crystal_description       needle
_exptl_crystal_F_000             4276
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.203
_refine_diff_density_min         -0.682
_refine_diff_density_rms         0.169
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.001(18)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1164
_refine_ls_number_reflns         25776
_refine_ls_number_restraints     44
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.1419
_refine_ls_R_factor_gt           0.0885
_refine_ls_shift/su_max          3.592
_refine_ls_shift/su_mean         0.410
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1765P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2331
_refine_ls_wR_factor_ref         0.2723
_reflns_number_gt                15936
_reflns_number_total             25776
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0116922B.cif
_cod_data_source_block           zntta
_cod_original_formula_sum        'C78 H117.5  N8.5  O38 Zn4'
_cod_database_code               4115784
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Zn1 Zn -0.17290(4) -0.47411(5) -0.50151(3) 0.0471(3) Uani 1 1 d .
Zn2 Zn -0.29186(4) -0.51553(5) -0.44970(3) 0.0483(3) Uani 1 1 d .
Zn3 Zn -0.25374(5) -0.58836(5) -0.53285(3) 0.0561(3) Uani 1 1 d .
Zn4 Zn -0.31378(4) -0.45782(5) -0.53514(3) 0.0480(3) Uani 1 1 d .
O1C O -0.2576(2) -0.5102(2) -0.50559(15) 0.0418(12) Uani 1 1 d .
O1 O -0.1057(3) -0.4998(3) -0.53889(19) 0.0631(17) Uani 1 1 d .
O2 O -0.1733(3) -0.5627(4) -0.5716(2) 0.091(3) Uani 1 1 d .
O3 O 0.1782(4) -0.8747(3) -0.50914(19) 0.078(2) Uani 1 1 d .
O4 O 0.1972(3) -0.9085(3) -0.5727(2) 0.0670(17) Uani 1 1 d .
O5 O 0.6746(3) -0.4740(3) -0.59383(16) 0.0664(18) Uani 1 1 d .
O6 O 0.6715(3) -0.5678(3) -0.57790(18) 0.0648(17) Uani 1 1 d .
O7 O 0.7341(3) -0.5277(3) -0.91094(16) 0.0541(15) Uani 1 1 d .
O8 O 0.6380(3) -0.5232(3) -0.94500(16) 0.0551(15) Uani 1 1 d .
O9 O 0.2818(3) -0.8772(3) -0.9648(2) 0.0681(17) Uani 1 1 d .
O10 O 0.1792(3) -0.8904(3) -0.98693(19) 0.0639(17) Uani 1 1 d .
O11 O -0.0983(3) -0.5467(3) -1.00989(18) 0.0592(16) Uani 1 1 d .
O12 O -0.1212(3) -0.5210(3) -0.94398(18) 0.0639(18) Uani 1 1 d .
N1 N 0.2612(3) -0.5780(4) -0.7601(2) 0.063(2) Uani 1 1 d .
N2 N 0.1157(4) -0.6535(4) -0.6205(3) 0.072(2) Uani 1 1 d .
N3 N 0.5381(4) -0.5643(6) -0.7591(2) 0.102(4) Uani 1 1 d .
N4 N 0.1600(4) -0.6339(4) -0.9194(2) 0.061(2) Uani 1 1 d .
C1 C 0.2256(4) -0.5936(5) -0.7235(3) 0.058(3) Uani 1 1 d .
C2 C 0.1589(5) -0.5869(5) -0.7231(3) 0.073(3) Uani 1 1 d .
H2A H 0.1374 -0.5693 -0.7462 0.087 Uiso 1 1 calc R
C3 C 0.1222(4) -0.6057(5) -0.6888(3) 0.071(3) Uani 1 1 d .
H3A H 0.0758 -0.6009 -0.6890 0.085 Uiso 1 1 calc R
C4 C 0.1514(5) -0.6309(4) -0.6551(3) 0.061(2) Uani 1 1 d .
C5 C 0.2211(5) -0.6357(5) -0.6563(3) 0.069(3) Uani 1 1 d .
H5A H 0.2437 -0.6509 -0.6328 0.083 Uiso 1 1 calc R
C6 C 0.2551(4) -0.6193(5) -0.6896(3) 0.066(3) Uani 1 1 d .
H6A H 0.3013 -0.6254 -0.6900 0.079 Uiso 1 1 calc R
C7 C 0.0553(5) -0.6247(5) -0.6092(3) 0.063(3) Uani 1 1 d .
C8 C 0.0575(5) -0.5659(5) -0.5982(3) 0.071(3) Uani 1 1 d .
H8A H 0.0972 -0.5445 -0.6005 0.085 Uiso 1 1 calc R
C9 C 0.0009(5) -0.5403(5) -0.5842(3) 0.067(3) Uani 1 1 d .
H9A H 0.0022 -0.5008 -0.5763 0.081 Uiso 1 1 calc R
C10 C -0.0573(5) -0.5693(6) -0.5812(3) 0.068(3) Uani 1 1 d .
C11 C -0.0606(5) -0.6277(5) -0.5926(3) 0.069(3) Uani 1 1 d .
H11A H -0.1008 -0.6486 -0.5915 0.083 Uiso 1 1 calc R
C12 C -0.0019(6) -0.6539(5) -0.6059(4) 0.080(3) Uani 1 1 d .
H12A H -0.0024 -0.6938 -0.6127 0.096 Uiso 1 1 calc R
C13 C 0.1290(5) -0.7063(5) -0.6042(3) 0.066(3) Uani 1 1 d .
C14 C 0.1190(5) -0.7165(5) -0.5609(3) 0.071(3) Uani 1 1 d .
H14A H 0.1013 -0.6868 -0.5438 0.085 Uiso 1 1 calc R
C15 C 0.1346(5) -0.7681(5) -0.5438(3) 0.073(3) Uani 1 1 d .
H15A H 0.1270 -0.7739 -0.5148 0.088 Uiso 1 1 calc R
C16 C 0.1617(5) -0.8135(5) -0.5675(3) 0.070(3) Uani 1 1 d .
C17 C 0.1719(6) -0.8036(6) -0.6099(3) 0.085(4) Uani 1 1 d .
H17A H 0.1910 -0.8332 -0.6265 0.101 Uiso 1 1 calc R
C18 C 0.1551(6) -0.7523(5) -0.6284(3) 0.086(4) Uani 1 1 d .
H18A H 0.1610 -0.7474 -0.6577 0.103 Uiso 1 1 calc R
C19 C 0.3307(4) -0.5752(5) -0.7590(2) 0.058(2) Uani 1 1 d .
C20 C 0.3625(5) -0.5349(5) -0.7340(3) 0.074(3) Uani 1 1 d .
H20A H 0.3376 -0.5092 -0.7171 0.088 Uiso 1 1 calc R
C21 C 0.4296(5) -0.5324(6) -0.7336(3) 0.076(3) Uani 1 1 d .
H21A H 0.4509 -0.5053 -0.7158 0.091 Uiso 1 1 calc R
C22 C 0.4670(5) -0.5680(6) -0.7582(3) 0.075(3) Uani 1 1 d .
C23 C 0.4368(5) -0.6069(7) -0.7831(3) 0.089(4) Uani 1 1 d .
H23A H 0.4625 -0.6315 -0.8003 0.107 Uiso 1 1 calc R
C24 C 0.3687(5) -0.6117(6) -0.7840(3) 0.077(3) Uani 1 1 d .
H24A H 0.3481 -0.6395 -0.8014 0.092 Uiso 1 1 calc R
C25 C 0.5708(4) -0.5560(6) -0.7200(3) 0.077(4) Uani 1 1 d .
C26 C 0.6035(6) -0.5043(7) -0.7128(3) 0.094(4) Uani 1 1 d .
H26A H 0.6046 -0.4751 -0.7336 0.113 Uiso 1 1 calc R
C27 C 0.6347(5) -0.4959(6) -0.6743(3) 0.078(3) Uani 1 1 d .
H27A H 0.6575 -0.4609 -0.6689 0.094 Uiso 1 1 calc R
C28 C 0.6325(4) -0.5382(5) -0.6445(2) 0.067(3) Uani 1 1 d .
C29 C 0.5999(6) -0.5879(5) -0.6531(3) 0.075(3) Uani 1 1 d .
H29A H 0.5991 -0.6174 -0.6325 0.090 Uiso 1 1 calc R
C30 C 0.5681(5) -0.5974(6) -0.6903(3) 0.084(4) Uani 1 1 d .
H30A H 0.5448 -0.6323 -0.6951 0.101 Uiso 1 1 calc R
C31 C 0.5698(5) -0.5539(6) -0.7974(3) 0.083(4) Uani 1 1 d .
C32 C 0.6384(5) -0.5637(6) -0.8002(3) 0.084(4) Uani 1 1 d .
H32A H 0.6622 -0.5765 -0.7764 0.100 Uiso 1 1 calc R
C33 C 0.6695(4) -0.5547(5) -0.8366(3) 0.071(3) Uani 1 1 d .
H33A H 0.7159 -0.5595 -0.8374 0.085 Uiso 1 1 calc R
C34 C 0.6378(4) -0.5391(5) -0.8725(2) 0.055(2) Uani 1 1 d .
C35 C 0.5692(4) -0.5312(5) -0.8700(2) 0.072(3) Uani 1 1 d .
H35A H 0.5453 -0.5211 -0.8944 0.086 Uiso 1 1 calc R
C36 C 0.5365(4) -0.5381(6) -0.8328(3) 0.085(4) Uani 1 1 d .
H36A H 0.4904 -0.5317 -0.8316 0.102 Uiso 1 1 calc R
C37 C 0.2329(4) -0.5901(5) -0.8002(2) 0.053(2) Uani 1 1 d .
C38 C 0.2041(5) -0.6445(5) -0.8071(3) 0.071(3) Uani 1 1 d .
H38A H 0.2015 -0.6718 -0.7850 0.085 Uiso 1 1 calc R
C39 C 0.1791(5) -0.6584(5) -0.8470(3) 0.069(3) Uani 1 1 d .
H39A H 0.1585 -0.6946 -0.8520 0.083 Uiso 1 1 calc R
C40 C 0.1852(4) -0.6188(4) -0.8781(2) 0.056(2) Uani 1 1 d .
C41 C 0.2152(5) -0.5666(4) -0.8715(3) 0.059(2) Uani 1 1 d .
H41A H 0.2205 -0.5404 -0.8941 0.071 Uiso 1 1 calc R
C42 C 0.2378(5) -0.5518(5) -0.8321(3) 0.065(3) Uani 1 1 d .
H42A H 0.2567 -0.5149 -0.8274 0.078 Uiso 1 1 calc R
C43 C 0.1750(5) -0.6877(4) -0.9348(3) 0.057(2) Uani 1 1 d .
C44 C 0.1266(5) -0.7255(5) -0.9494(3) 0.064(3) Uani 1 1 d .
H44A H 0.0820 -0.7134 -0.9507 0.077 Uiso 1 1 calc R
C45 C 0.1437(5) -0.7803(5) -0.9618(3) 0.067(3) Uani 1 1 d .
H45A H 0.1105 -0.8056 -0.9718 0.080 Uiso 1 1 calc R
C46 C 0.2083(4) -0.7996(4) -0.9601(3) 0.055(2) Uani 1 1 d .
C47 C 0.2558(5) -0.7628(5) -0.9469(3) 0.066(3) Uani 1 1 d .
H47A H 0.3002 -0.7756 -0.9461 0.080 Uiso 1 1 calc R
C48 C 0.2411(5) -0.7071(4) -0.9346(3) 0.061(2) Uani 1 1 d .
H48A H 0.2753 -0.6817 -0.9261 0.073 Uiso 1 1 calc R
C49 C 0.1010(4) -0.6065(5) -0.9320(3) 0.062(3) Uani 1 1 d .
C50 C 0.0855(4) -0.6052(4) -0.9748(3) 0.059(2) Uani 1 1 d .
H50A H 0.1160 -0.6192 -0.9949 0.071 Uiso 1 1 calc R
C51 C 0.0261(5) -0.5837(5) -0.9873(3) 0.062(3) Uani 1 1 d .
H51A H 0.0147 -0.5848 -1.0160 0.075 Uiso 1 1 calc R
C52 C -0.0190(4) -0.5597(4) -0.9582(3) 0.058(2) Uani 1 1 d .
C53 C 0.0006(5) -0.5562(5) -0.9173(3) 0.068(3) Uani 1 1 d .
H53A H -0.0275 -0.5382 -0.8975 0.081 Uiso 1 1 calc R
C54 C 0.0610(4) -0.5786(5) -0.9040(3) 0.070(3) Uani 1 1 d .
H54A H 0.0743 -0.5744 -0.8757 0.083 Uiso 1 1 calc R
C55 C -0.1165(5) -0.5420(5) -0.5624(3) 0.069(3) Uani 1 1 d .
C56 C 0.1801(5) -0.8689(5) -0.5482(3) 0.072(3) Uani 1 1 d .
C57 C 0.6626(4) -0.5276(5) -0.6022(3) 0.055(2) Uani 1 1 d .
C58 C 0.6727(4) -0.5290(4) -0.9117(2) 0.051(2) Uani 1 1 d .
C59 C 0.2243(4) -0.8620(4) -0.9713(3) 0.055(2) Uani 1 1 d .
C60 C -0.0843(4) -0.5415(4) -0.9715(3) 0.050(2) Uani 1 1 d .
O1S O -0.1739(4) -0.6142(4) -0.4911(2) 0.085(2) Uani 1 1 d D
N1S N -0.0769(6) -0.6593(5) -0.4737(4) 0.118(4) Uani 1 1 d D
C1S C -0.1452(7) -0.6577(7) -0.4833(6) 0.114(5) Uani 1 1 d D
C2S C -0.1772(9) -0.7177(7) -0.4912(7) 0.147(8) Uani 1 1 d D
C3S C -0.0431(6) -0.6011(8) -0.4705(5) 0.107(5) Uani 1 1 d .
C4S C -0.0367(10) -0.7069(8) -0.4678(10) 0.234(14) Uani 1 1 d .
O3S O 0.0238(11) -0.898(3) -0.4711(7) 0.52(4) Uani 1 1 d .
N3S N -0.0409(13) -0.9211(17) -0.4147(10) 0.276(14) Uani 1 1 d .
C9S C -0.0149(19) -0.864(3) -0.4335(13) 0.33(3) Uani 1 1 d .
C10S C -0.038(3) -0.825(2) -0.417(3) 0.64(6) Uani 1 1 d .
C11S C -0.0919(10) -0.9138(14) -0.3766(6) 0.190(12) Uani 1 1 d .
C12S C -0.0174(16) -0.9891(17) -0.4171(16) 0.25(2) Uani 1 1 d .
O4S O 0.4554(11) -0.5193(11) -0.9703(8) 0.265(11) Uani 1 1 d .
N4S N 0.4467(17) -0.613(2) -0.9620(13) 0.34(3) Uani 1 1 d .
C13S C 0.4266(15) -0.5764(18) -0.9466(15) 0.219(16) Uani 1 1 d .
C14S C 0.3856(10) -0.5763(12) -0.9095(7) 0.165(10) Uani 1 1 d .
C15S C 0.4151(10) -0.6783(13) -0.9442(8) 0.179(10) Uani 1 1 d .
C16S C 0.4869(13) -0.6218(10) -1.0024(9) 0.213(13) Uani 1 1 d .
O2S O 0.8240(13) -0.4318(13) -0.6271(7) 0.147(9) Uani 0.50 1 d P
N2S N 0.877(3) -0.365(2) -0.6348(12) 0.175(19) Uani 0.50 1 d P
C5S C 0.832(3) -0.370(4) -0.642(2) 0.17(3) Uani 0.50 1 d P
C6S C 0.765(3) -0.346(2) -0.6554(15) 0.23(2) Uani 0.50 1 d P
C7S C 0.904(2) -0.2926(13) -0.6570(12) 0.127(14) Uani 0.50 1 d P
C8S C 0.9345(16) -0.3753(14) -0.6103(11) 0.111(10) Uani 0.50 1 d P
O5S O -0.2516(6) -0.6654(4) -0.5648(3) 0.116(4) Uani 1 1 d DU
N5S N -0.320(2) -0.706(3) -0.6007(16) 0.70(4) Uani 1 1 d DU
C17S C -0.257(2) -0.6740(17) -0.6020(6) 0.33(2) Uani 1 1 d DU
C18S C -0.2240(16) -0.6568(18) -0.6446(9) 0.273(17) Uani 1 1 d DU
C19S C -0.314(3) -0.726(2) -0.6441(17) 0.48(3) Uani 1 1 d DU
C20S C -0.373(2) -0.7201(14) -0.5717(8) 0.254(15) Uani 1 1 d DU
O1W O 0.856(4) -0.313(3) -0.662(2) 0.32(3) Uiso 0.50 1 d P
O2W O 0.271(3) -0.546(3) -1.150(2) 0.36(3) Uiso 0.50 1 d P
O3W O -0.095(3) -0.709(2) -0.9614(17) 0.23(2) Uiso 0.50 1 d P
O4W O 0.621(3) -0.726(2) -0.8144(16) 0.28(2) Uiso 0.50 1 d P
O5W O 0.712(2) -0.7116(17) -0.8539(14) 0.230(17) Uiso 0.50 1 d P
O6W O 0.273(2) -0.5802(18) -1.0131(13) 0.227(15) Uiso 0.50 1 d P
O7W O 0.012(2) -0.4985(19) -0.7579(18) 0.221(16) Uiso 0.50 1 d P
O8W O -0.0436(17) -0.7326(15) -0.9307(12) 0.171(12) Uiso 0.50 1 d P
O9W O 0.834(2) -0.495(2) -0.7900(16) 0.250(18) Uiso 0.50 1 d P
O10W O -0.069(4) -0.664(4) -1.112(3) 0.38(4) Uiso 0.50 1 d P
O11W O 0.330(2) -0.8374(18) -0.6635(13) 0.216(16) Uiso 0.50 1 d P
O12W O 0.872(3) -0.557(3) -0.820(2) 0.33(3) Uiso 0.50 1 d P
O13W O 0.311(2) -0.904(2) -0.6740(15) 0.234(19) Uiso 0.50 1 d P
O14W O 0.613(3) -0.699(2) -0.8723(17) 0.259(18) Uiso 0.50 1 d P
O15W O 0.343(3) -0.554(3) -1.059(2) 0.29(3) Uiso 0.50 1 d P
O16W O 0.812(2) -0.555(2) -0.7746(14) 0.229(17) Uiso 0.50 1 d P
O17W O -0.261(3) -0.684(2) -0.9189(17) 0.26(2) Uiso 0.50 1 d P
O18W O -0.015(3) -0.754(2) -0.7095(17) 0.27(2) Uiso 0.50 1 d P
O19W O 0.023(2) -0.510(2) -0.7977(18) 0.26(2) Uiso 0.50 1 d P
O20W O 0.339(2) -0.764(2) -0.6508(15) 0.245(18) Uiso 0.50 1 d P
O21W O -0.033(2) -0.5055(19) -0.7171(15) 0.223(18) Uiso 0.50 1 d P
O22W O 0.671(3) -0.691(2) -0.9195(19) 0.29(2) Uiso 0.50 1 d P
O23W O 0.361(3) -0.562(3) -1.105(2) 0.35(3) Uiso 0.50 1 d P
O24W O -0.093(3) -0.708(3) -1.146(2) 0.32(3) Uiso 0.50 1 d P
O25W O 0.411(4) -0.355(4) -0.895(3) 0.38(4) Uiso 0.50 1 d P
O26W O 0.591(5) -0.709(4) -0.915(3) 0.34(4) Uiso 0.50 1 d P
O27W O 0.364(2) -0.417(2) -0.8470(15) 0.254(19) Uiso 0.50 1 d P
O28W O -0.100(4) -0.694(3) -0.907(2) 0.26(3) Uiso 0.50 1 d P
O29W O 0.426(3) -0.408(2) -0.8738(16) 0.248(19) Uiso 0.50 1 d P
O30W O 0.301(4) -0.768(4) -0.734(3) 0.41(4) Uiso 0.50 1 d P
O31W O 0.788(4) -0.472(3) -0.742(3) 0.35(4) Uiso 0.50 1 d P
O32W O 0.058(5) -0.598(5) -1.144(3) 0.46(6) Uiso 0.50 1 d P
O33W O 0.164(4) -0.581(3) -1.165(2) 0.34(3) Uiso 0.50 1 d P
O34W O -0.040(4) -0.719(3) -0.890(3) 0.32(4) Uiso 0.50 1 d P
O35W O 0.844(3) -0.405(2) -0.7782(19) 0.30(2) Uiso 0.50 1 d P
O36W O 0.886(3) -0.488(2) -0.8346(17) 0.29(2) Uiso 0.50 1 d P
O37W O -0.169(2) -0.663(2) -0.9383(15) 0.263(18) Uiso 0.50 1 d P
O38W O 0.252(5) -0.692(5) -1.058(3) 0.50(6) Uiso 0.50 1 d P
O39W O 0.075(3) -0.756(2) -0.7395(17) 0.28(2) Uiso 0.50 1 d P
O40W O -0.070(3) -0.591(3) -0.7084(19) 0.29(2) Uiso 0.50 1 d P
O41W O -0.002(3) -0.563(3) -0.7838(19) 0.30(2) Uiso 0.50 1 d P
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O1 Zn1 O1C 117.6(3) . .
O1 Zn1 O8 108.2(3) . 2_545
O1C Zn1 O8 112.2(2) . 2_545
O1 Zn1 O10 103.5(3) . 3_553
O1C Zn1 O10 110.9(2) . 3_553
O8 Zn1 O10 103.2(3) 2_545 3_553
O1 Zn1 Zn4 118.9(2) . .
O1C Zn1 Zn4 36.46(16) . .
O8 Zn1 Zn4 131.91(16) 2_545 .
O10 Zn1 Zn4 75.80(19) 3_553 .
O1 Zn1 Zn2 143.2(2) . .
O1C Zn1 Zn2 36.63(14) . .
O8 Zn1 Zn2 77.07(17) 2_545 .
O10 Zn1 Zn2 110.78(19) 3_553 .
Zn4 Zn1 Zn2 59.84(3) . .
O4 Zn2 O1C 116.8(3) 4_434 .
O4 Zn2 O12 104.8(3) 4_434 2_445
O1C Zn2 O12 112.6(2) . 2_445
O4 Zn2 O7 107.4(3) 4_434 2_545
O1C Zn2 O7 109.6(2) . 2_545
O12 Zn2 O7 104.9(3) 2_445 2_545
O4 Zn2 Zn4 135.8(2) 4_434 .
O1C Zn2 Zn4 36.68(15) . .
O12 Zn2 Zn4 76.46(17) 2_445 .
O7 Zn2 Zn4 115.04(18) 2_545 .
O4 Zn2 Zn1 125.3(2) 4_434 .
O1C Zn2 Zn1 36.49(14) . .
O12 Zn2 Zn1 128.4(2) 2_445 .
O7 Zn2 Zn1 73.44(15) 2_545 .
Zn4 Zn2 Zn1 60.04(3) . .
O1C Zn3 O5S 175.8(3) . .
O1C Zn3 O3 93.6(3) . 4_434
O5S Zn3 O3 88.8(4) . 4_434
O1C Zn3 O2 91.8(3) . .
O5S Zn3 O2 86.4(5) . .
O3 Zn3 O2 169.8(3) 4_434 .
O1C Zn3 O6 93.7(2) . 1_455
O5S Zn3 O6 82.8(3) . 1_455
O3 Zn3 O6 93.0(2) 4_434 1_455
O2 Zn3 O6 95.2(3) . 1_455
O1C Zn3 O1S 90.6(3) . .
O5S Zn3 O1S 92.9(3) . .
O3 Zn3 O1S 89.3(3) 4_434 .
O2 Zn3 O1S 82.1(3) . .
O6 Zn3 O1S 175.1(3) 1_455 .
O1C Zn4 O5 115.5(3) . 1_455
O1C Zn4 O11 111.9(2) . 2_445
O5 Zn4 O11 107.4(3) 1_455 2_445
O1C Zn4 O9 113.7(3) . 3_553
O5 Zn4 O9 102.9(3) 1_455 3_553
O11 Zn4 O9 104.4(3) 2_445 3_553
O1C Zn4 Zn2 36.85(15) . .
O5 Zn4 Zn2 143.0(2) 1_455 .
O11 Zn4 Zn2 77.82(18) 2_445 .
O9 Zn4 Zn2 111.3(2) 3_553 .
O1C Zn4 Zn1 36.49(15) . .
O5 Zn4 Zn1 115.5(2) 1_455 .
O11 Zn4 Zn1 135.09(17) 2_445 .
O9 Zn4 Zn1 79.07(19) 3_553 .
Zn2 Zn4 Zn1 60.12(3) . .
Zn4 O1C Zn1 107.1(3) . .
Zn4 O1C Zn2 106.5(2) . .
Zn1 O1C Zn2 106.9(2) . .
Zn4 O1C Zn3 112.3(2) . .
Zn1 O1C Zn3 112.8(2) . .
Zn2 O1C Zn3 111.0(3) . .
C55 O1 Zn1 119.5(6) . .
C55 O2 Zn3 131.2(6) . .
C56 O3 Zn3 130.9(7) . 4_534
C56 O4 Zn2 118.0(6) . 4_534
C57 O5 Zn4 114.3(5) . 1_655
C57 O6 Zn3 134.3(6) . 1_655
C58 O7 Zn2 126.3(5) . 2_544
C58 O8 Zn1 124.6(5) . 2_544
C59 O9 Zn4 125.4(7) . 3_543
C59 O10 Zn1 130.2(6) . 3_543
C60 O11 Zn4 126.8(5) . 2_444
C60 O12 Zn2 129.6(5) . 2_444
C19 N1 C1 120.0(7) . .
C19 N1 C37 115.5(6) . .
C1 N1 C37 118.9(7) . .
C13 N2 C4 122.0(8) . .
C13 N2 C7 119.3(8) . .
C4 N2 C7 117.3(8) . .
C31 N3 C25 121.9(7) . .
C31 N3 C22 118.9(7) . .
C25 N3 C22 117.1(7) . .
C43 N4 C49 119.6(8) . .
C43 N4 C40 117.6(7) . .
C49 N4 C40 116.6(7) . .
C2 C1 C6 118.4(8) . .
C2 C1 N1 119.0(8) . .
C6 C1 N1 122.4(8) . .
C1 C2 C3 120.1(9) . .
C4 C3 C2 121.5(9) . .
C3 C4 C5 116.5(9) . .
C3 C4 N2 123.4(9) . .
C5 C4 N2 120.0(9) . .
C6 C5 C4 121.3(10) . .
C5 C6 C1 121.9(9) . .
C12 C7 C8 119.5(10) . .
C12 C7 N2 121.4(10) . .
C8 C7 N2 118.9(9) . .
C9 C8 C7 118.2(10) . .
C10 C9 C8 122.7(11) . .
C9 C10 C11 119.8(10) . .
C9 C10 C55 121.5(11) . .
C11 C10 C55 118.4(11) . .
C10 C11 C12 117.0(10) . .
C7 C12 C11 122.7(11) . .
N2 C13 C18 122.7(9) . .
N2 C13 C14 119.7(10) . .
C18 C13 C14 117.5(10) . .
C15 C14 C13 120.5(10) . .
C14 C15 C16 122.3(9) . .
C17 C16 C15 117.3(10) . .
C17 C16 C56 120.9(10) . .
C15 C16 C56 121.7(9) . .
C18 C17 C16 121.9(10) . .
C17 C18 C13 120.4(10) . .
C20 C19 C24 118.7(9) . .
C20 C19 N1 120.6(9) . .
C24 C19 N1 120.7(9) . .
C21 C20 C19 119.9(10) . .
C20 C21 C22 121.6(10) . .
C23 C22 C21 119.2(9) . .
C23 C22 N3 118.8(10) . .
C21 C22 N3 122.0(10) . .
C22 C23 C24 121.2(11) . .
C23 C24 C19 119.5(10) . .
C30 C25 C26 120.9(9) . .
C30 C25 N3 120.2(11) . .
C26 C25 N3 118.9(11) . .
C25 C26 C27 118.9(11) . .
C28 C27 C26 120.0(11) . .
C29 C28 C27 118.7(8) . .
C29 C28 C57 121.4(9) . .
C27 C28 C57 119.8(10) . .
C28 C29 C30 122.9(11) . .
C25 C30 C29 118.5(12) . .
C36 C31 N3 122.8(9) . .
C36 C31 C32 118.5(8) . .
N3 C31 C32 118.6(9) . .
C33 C32 C31 119.6(9) . .
C32 C33 C34 123.3(9) . .
C33 C34 C35 117.0(8) . .
C33 C34 C58 122.4(8) . .
C35 C34 C58 120.6(8) . .
C36 C35 C34 120.9(8) . .
C31 C36 C35 120.6(9) . .
C42 C37 C38 120.0(8) . .
C42 C37 N1 121.1(9) . .
C38 C37 N1 118.7(8) . .
C37 C38 C39 119.7(9) . .
C40 C39 C38 118.3(10) . .
C39 C40 C41 121.7(8) . .
C39 C40 N4 117.9(9) . .
C41 C40 N4 120.4(8) . .
C40 C41 C42 120.2(9) . .
C37 C42 C41 120.0(10) . .
N4 C43 C44 122.1(9) . .
N4 C43 C48 119.8(8) . .
C44 C43 C48 118.1(9) . .
C45 C44 C43 119.8(9) . .
C44 C45 C46 121.6(9) . .
C47 C46 C45 119.0(9) . .
C47 C46 C59 121.1(8) . .
C45 C46 C59 119.8(8) . .
C46 C47 C48 121.4(9) . .
C47 C48 C43 119.9(9) . .
C54 C49 C50 119.6(8) . .
C54 C49 N4 121.8(8) . .
C50 C49 N4 118.5(8) . .
C51 C50 C49 119.3(8) . .
C50 C51 C52 121.5(8) . .
C53 C52 C51 117.4(8) . .
C53 C52 C60 121.8(8) . .
C51 C52 C60 120.7(8) . .
C52 C53 C54 121.6(9) . .
C49 C54 C53 119.7(8) . .
O1 C55 O2 125.9(9) . .
O1 C55 C10 115.7(10) . .
O2 C55 C10 118.4(10) . .
O4 C56 O3 123.5(10) . .
O4 C56 C16 116.5(8) . .
O3 C56 C16 120.0(10) . .
O6 C57 O5 124.8(8) . .
O6 C57 C28 120.3(10) . .
O5 C57 C28 114.8(9) . .
O7 C58 O8 124.3(7) . .
O7 C58 C34 118.2(7) . .
O8 C58 C34 117.6(7) . .
O10 C59 O9 128.1(10) . .
O10 C59 C46 116.2(8) . .
O9 C59 C46 115.6(8) . .
O12 C60 O11 125.7(7) . .
O12 C60 C52 116.9(8) . .
O11 C60 C52 117.4(7) . .
C1S O1S Zn3 136.3(9) . .
C4S N1S C1S 128.9(14) . .
C4S N1S C3S 115.5(12) . .
C1S N1S C3S 115.6(11) . .
O1S C1S N1S 123.1(13) . .
O1S C1S C2S 121.2(12) . .
N1S C1S C2S 114.7(13) . .
C9S N3S C11S 115(3) . .
C9S N3S C12S 134(4) . .
C11S N3S C12S 109(3) . .
C10S C9S N3S 110(5) . .
C10S C9S O3S 156(5) . .
N3S C9S O3S 93(5) . .
C13S N4S C16S 135(6) . .
C13S N4S C15S 113(5) . .
C16S N4S C15S 111(2) . .
N4S C13S C14S 127(6) . .
N4S C13S O4S 107(6) . .
C14S C13S O4S 126(3) . .
C5S N2S O1W 73(8) . .
C5S N2S C8S 154(10) . .
O1W N2S C8S 132(6) . .
C5S N2S C7S 108(9) . .
O1W N2S C7S 35(4) . .
C8S N2S C7S 97(4) . .
N2S C5S O2S 99(9) . .
N2S C5S O1W 71(8) . .
O2S C5S O1W 165(6) . .
N2S C5S C6S 150(10) . .
O2S C5S C6S 111(5) . .
O1W C5S C6S 81(6) . .
O1W C7S N2S 54(5) . .
C17S O5S Zn3 129(2) . .
C17S N5S C19S 94(4) . .
C17S N5S C20S 140(4) . .
C19S N5S C20S 126(4) . .
O5S C17S N5S 98(4) . .
O5S C17S C18S 140(4) . .
N5S C17S C18S 122(3) . .
C7S O1W N2S 91(7) . .
C7S O1W C5S 127(7) . .
N2S O1W C5S 36(3) . .
O19W O7W O21W 149(5) . .
O19W O7W O41W 53(3) . .
O21W O7W O41W 102(4) . .
O34W O8W O3W 125(5) . .
O34W O8W O28W 57(4) . .
O3W O8W O28W 68(3) . .
O13W O11W O20W 172(4) . .
O7W O19W O41W 79(4) . .
O17W O22W O26W 171(6) 1_655 .
O14W O26W O22W 75(5) . .
O34W O28W O8W 51(4) . .
O25W O29W O27W 101(5) . .
O8W O34W O28W 72(5) . .
O19W O41W O7W 48(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O1 1.911(6) .
Zn1 O1C 1.917(5) .
Zn1 O8 1.944(5) 2_545
Zn1 O10 1.980(7) 3_553
Zn1 Zn4 3.0829(12) .
Zn1 Zn2 3.0853(13) .
Zn2 O4 1.914(7) 4_434
Zn2 O1C 1.924(5) .
Zn2 O12 1.967(6) 2_445
Zn2 O7 1.980(6) 2_545
Zn2 Zn4 3.0764(12) .
Zn3 O1C 2.013(5) .
Zn3 O5S 2.058(9) .
Zn3 O3 2.111(7) 4_434
Zn3 O2 2.137(8) .
Zn3 O6 2.149(6) 1_455
Zn3 O1S 2.186(7) .
Zn4 O1C 1.916(5) .
Zn4 O5 1.931(6) 1_455
Zn4 O11 1.964(5) 2_445
Zn4 O9 1.977(7) 3_553
O1 C55 1.253(12) .
O2 C55 1.284(13) .
O3 C56 1.259(11) .
O3 Zn3 2.111(7) 4_534
O4 C56 1.255(12) .
O4 Zn2 1.914(7) 4_534
O5 C57 1.292(12) .
O5 Zn4 1.930(6) 1_655
O6 C57 1.227(12) .
O6 Zn3 2.148(6) 1_655
O7 C58 1.251(10) .
O7 Zn2 1.980(6) 2_544
O8 C58 1.284(9) .
O8 Zn1 1.944(5) 2_544
O9 C59 1.239(11) .
O9 Zn4 1.976(7) 3_543
O10 C59 1.234(10) .
O10 Zn1 1.980(7) 3_543
O11 C60 1.268(10) .
O11 Zn4 1.964(5) 2_444
O12 C60 1.251(10) .
O12 Zn2 1.967(6) 2_444
N1 C19 1.415(11) .
N1 C1 1.423(11) .
N1 C37 1.437(11) .
N2 C13 1.358(13) .
N2 C4 1.424(12) .
N2 C7 1.444(12) .
N3 C31 1.406(12) .
N3 C25 1.429(11) .
N3 C22 1.448(12) .
N4 C43 1.375(12) .
N4 C49 1.416(11) .
N4 C40 1.462(11) .
C1 C2 1.364(13) .
C1 C6 1.376(13) .
C2 C3 1.398(13) .
C3 C4 1.361(13) .
C4 C5 1.421(13) .
C5 C6 1.326(13) .
C7 C12 1.350(15) .
C7 C8 1.407(16) .
C8 C9 1.370(14) .
C9 C10 1.363(15) .
C10 C11 1.405(16) .
C10 C55 1.488(14) .
C11 C12 1.404(14) .
C13 C18 1.419(15) .
C13 C14 1.421(14) .
C14 C15 1.353(15) .
C15 C16 1.409(15) .
C16 C17 1.392(14) .
C16 C56 1.473(15) .
C17 C18 1.372(15) .
C19 C20 1.389(14) .
C19 C24 1.396(14) .
C20 C21 1.366(14) .
C21 C22 1.371(16) .
C22 C23 1.353(16) .
C23 C24 1.389(14) .
C25 C30 1.350(16) .
C25 C26 1.391(17) .
C26 C27 1.398(13) .
C27 C28 1.370(15) .
C28 C29 1.356(15) .
C28 C57 1.506(12) .
C29 C30 1.372(13) .
C31 C36 1.370(13) .
C31 C32 1.415(14) .
C32 C33 1.341(13) .
C33 C34 1.368(12) .
C34 C35 1.407(12) .
C34 C58 1.461(11) .
C35 C36 1.374(12) .
C37 C42 1.353(13) .
C37 C38 1.408(15) .
C38 C39 1.411(13) .
C39 C40 1.360(14) .
C40 C41 1.370(13) .
C41 C42 1.387(13) .
C43 C44 1.398(13) .
C43 C48 1.416(13) .
C44 C45 1.375(14) .
C45 C46 1.389(13) .
C46 C47 1.355(13) .
C46 C59 1.526(14) .
C47 C48 1.383(14) .
C49 C54 1.373(13) .
C49 C50 1.406(12) .
C50 C51 1.367(13) .
C51 C52 1.419(13) .
C52 C53 1.373(13) .
C52 C60 1.455(12) .
C53 C54 1.398(13) .
O1S C1S 1.191(14) .
N1S C4S 1.38(2) .
N1S C1S 1.422(15) .
N1S C3S 1.519(19) .
C1S C2S 1.56(2) .
O3S C9S 1.64(7) .
N3S C9S 1.54(5) .
N3S C11S 1.61(4) .
N3S C12S 1.65(4) .
C9S C10S 1.15(8) .
O4S C13S 1.63(4) .
N4S C13S 1.06(4) .
N4S C16S 1.54(4) .
N4S C15S 1.74(5) .
C13S C14S 1.45(5) .
O2S C5S 1.50(9) .
N2S C5S 0.95(6) .
N2S O1W 1.54(8) .
N2S C8S 1.43(5) .
N2S C7S 1.90(7) .
C5S O1W 1.55(11) .
C5S C6S 1.53(8) .
C7S O1W 1.10(8) .
O5S C17S 1.213(17) .
N5S C17S 1.468(17) .
N5S C19S 1.464(18) .
N5S C20S 1.465(17) .
C17S C18S 1.57(2) .
O3W O8W 1.53(6) .
O7W O19W 1.32(6) .
O7W O21W 1.61(6) .
O7W O41W 1.74(7) .
O8W O34W 1.35(8) .
O8W O28W 1.65(7) .
O9W O16W 1.55(6) .
O10W O24W 1.57(9) .
O11W O13W 1.62(5) .
O11W O20W 1.77(6) .
O12W O36W 1.69(7) .
O14W O26W 1.47(9) .
O15W O23W 1.52(8) .
O17W O22W 1.39(7) 1_455
O19W O41W 1.41(7) .
O22W O17W 1.39(7) 1_655
O22W O26W 1.69(9) .
O25W O29W 1.45(8) .
O27W O29W 1.54(6) .
O28W O34W 1.45(9) .
